2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C11H14F4N7O4P — CID 10811770

IUPAC2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCN(N)P(=O)(OCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N
InChIInChI=1S/C11H14F4N7O4P/c1-21(17)27(24,22(2)18)26-4-3-25-11(23)5-6(12)8(14)10(19-20-16)9(15)7(5)13/h3-4,17-18H2,1-2H3
InChIKeySRYRMHGXEAZOPB-UHFFFAOYSA-N
MW415.24 g/mol
LogP2.08
Rot. Bonds8

About 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 10811770) has the molecular formula C11H14F4N7O4P and a molecular weight of 415.24 g/mol. Its IUPAC name is 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID10811770
Molecular FormulaC11H14F4N7O4P
Molecular Weight415.24 g/mol
Exact Mass415.08
IUPAC Name2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCN(N)P(=O)(OCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N
InChIInChI=1S/C11H14F4N7O4P/c1-21(17)27(24,22(2)18)26-4-3-25-11(23)5-6(12)8(14)10(19-20-16)9(15)7(5)13/h3-4,17-18H2,1-2H3
InChIKeySRYRMHGXEAZOPB-UHFFFAOYSA-N
XLogP2.08
TPSA159.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 10811770) is 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is CN(N)P(=O)(OCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N.
What is the InChIKey of 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is SRYRMHGXEAZOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N7O4P/c1-21(17)27(24,22(2)18)26-4-3-25-11(23)5-6(12)8(14)10(19-20-16)9(15)7(5)13/h3-4,17-18H2,1-2H3.
What are the key properties of 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 415.24 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 10811770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).